propamocarb_CONF417_water

Title:	propamocarb_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397872
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF417_water
O	-1.994450	-0.612526	0.038846
O	-1.320567	1.311798	1.011395
N	3.891110	-0.602750	0.125204
N	-0.308244	0.505347	-0.855885
C	1.984786	1.015289	-0.007852
C	2.665256	-0.226065	-0.565438
C	0.793729	1.445685	-0.855507
C	4.528486	-1.687182	-0.595923
C	3.617686	-1.031015	1.483796
C	-3.163688	-0.676933	0.865124
C	-4.294909	0.186389	0.342174
C	-1.211124	0.468331	0.136939
C	-4.675794	-0.116067	-1.098956
H	1.651983	0.862922	1.021706
H	2.697766	1.843345	0.009661
H	2.921477	-0.030729	-1.610804
H	1.952118	-1.068334	-0.577401
H	0.426590	2.413735	-0.517849
H	1.105387	1.580601	-1.891902
H	-0.235440	-0.301723	-1.456533
H	3.905160	-2.592052	-0.661267
H	5.463695	-1.966425	-0.109352
H	4.766885	-1.376876	-1.614056
H	4.542193	-1.353671	1.963560
H	2.905780	-1.869368	1.537047
H	3.215408	-0.215445	2.083315
H	-2.918092	-0.424001	1.897933
H	-3.451649	-1.728011	0.842609
H	-5.151816	0.006263	0.996495
H	-4.046730	1.244291	0.452397
H	-5.539592	0.475553	-1.402713
H	-3.867093	0.115915	-1.792657
H	-4.935706	-1.168101	-1.229999

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.433179
O1	C12	1.338459
O2	C12	1.219872
N3	C6	1.456570
N3	C9	1.450498
N3	C8	1.449919
N4	C7	1.448648
N4	C12	1.342484
N4	H20	1.008683
C5	C7	1.523935
C5	H15	1.092851
C5	H14	1.092686
C5	C6	1.521480
C6	H16	1.093890
C6	H17	1.103687
C7	H19	1.090618
C7	H18	1.089002
C8	H22	1.090570
C8	H23	1.090742
C8	H21	1.100725
C9	H24	1.090410
C9	H25	1.101127
C9	H26	1.089222
C10	H28	1.090043
C10	H27	1.091323
C10	C11	1.516068
C11	H30	1.092199
C11	C13	1.520989
C11	H29	1.093102
C13	H32	1.090428
C13	H33	1.091559
C13	H31	1.090151

Solvation input


CPCM Dielectric	-0.02721524Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.05973641	Eh
Nuclear Repulsion	847.33562339	Eh
Electronic Energy	-1462.39535980	Eh
One Electron Energy	-2516.41976037	Eh
Two Electron Energy	1054.02440057	Eh
Potential Energy	-1227.26498355	Eh
Kinetic Energy	612.20524714	Eh
Virial Ratio	2.00466263
Dispersion correction	-0.011827172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49178	-4.52039	-0.02861
y	-4.87556	3.65343	-1.22213
z	-2.01493	0.92564	-1.08929
μ [Debye]			4.16186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05973641	Eh
Final Single Point Energy	-615.07156358
CPCM Dielectric	-0.02721524	Eh
Nuclear Repulsion	847.33562339	Eh
Dispersion correction	-0.011827172	Eh

Report data

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